(2S,4R)-1-[(2R)-2-[3-[(3R)-3-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C45H50N8O5S — CID 177281790

About (2S,4R)-1-[(2R)-2-[3-[(3R)-3-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[3-[(3R)-3-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 177281790) has the molecular formula C45H50N8O5S and a molecular weight of 815.01 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[(3R)-3-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[3-[(3R)-3-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 177281790
• Molecular Formula: C45H50N8O5S
• Molecular Weight: 815.01 g/mol
• Exact Mass: 814.36
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[(3R)-3-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CC[C@@H](c4cc5nnc(-c6ccccc6O)cc5n4C4CCC4)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C45H50N8O5S/c1-25(2)42(45(57)52-23-32(54)18-38(52)44(56)47-26(3)28-12-14-29(15-13-28)43-27(4)46-24-59-43)40-21-41(50-58-40)51-17-16-30(22-51)36-20-35-37(53(36)31-8-7-9-31)19-34(48-49-35)33-10-5-6-11-39(33)55/h5-6,10-15,19-21,24-26,30-32,38,42,54-55H,7-9,16-18,22-23H2,1-4H3,(H,47,56)/t26-,30+,32+,38-,42+/m0/s1
• InChIKey: DMMMTTWCOAVJHD-FVOMVBKDSA-N
• XLogP: 7.52
• TPSA: 162.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.01
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[(3R)-3-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[(3R)-3-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 177281790) is (2S,4R)-1-[(2R)-2-[3-[(3R)-3-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[3-[(3R)-3-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[(3R)-3-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CC[C@@H](c4cc5nnc(-c6ccccc6O)cc5n4C4CCC4)C3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[(3R)-3-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is DMMMTTWCOAVJHD-FVOMVBKDSA-N. The full InChI is InChI=1S/C45H50N8O5S/c1-25(2)42(45(57)52-23-32(54)18-38(52)44(56)47-26(3)28-12-14-29(15-13-28)43-27(4)46-24-59-43)40-21-41(50-58-40)51-17-16-30(22-51)36-20-35-37(53(36)31-8-7-9-31)19-34(48-49-35)33-10-5-6-11-39(33)55/h5-6,10-15,19-21,24-26,30-32,38,42,54-55H,7-9,16-18,22-23H2,1-4H3,(H,47,56)/t26-,30+,32+,38-,42+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[(3R)-3-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[3-[(3R)-3-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 815.01 g/mol, XLogP of 7.52, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[(3R)-3-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177281790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).